PC-Compounds ::= {
  {
    id {
      id cid 45270396
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        3,
        4,
        8,
        5,
        29,
        30,
        6,
        13,
        9,
        31,
        32,
        7,
        15,
        8,
        10,
        33,
        12,
        34,
        35,
        11,
        14,
        18,
        23,
        36,
        37,
        19,
        38,
        16,
        24,
        20,
        39,
        17,
        25,
        21,
        22,
        21,
        40,
        20,
        41,
        42,
        43,
        28,
        44,
        45,
        47,
        48,
        49,
        26,
        46,
        27,
        50,
        27,
        51,
        52,
        53,
        54,
        55
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 353, 10, -4 },
              { -23736, 10, -4 },
              { -27852, 10, -4 },
              { -32196, 10, -4 },
              { -31983, 10, -4 },
              { -24197, 10, -4 },
              { -10658, 10, -4 },
              { -107, 10, -2 },
              { -21051, 10, -4 },
              { 1702, 10, -4 },
              { 15062, 10, -4 },
              { -25908, 10, -4 },
              { -46177, 10, -4 },
              { 22181, 10, -4 },
              { -30433, 10, -4 },
              { 35094, 10, -4 },
              { 40507, 10, -4 },
              { 20594, 10, -4 },
              { -5214, 10, -3 },
              { -44408, 10, -4 },
              { 33293, 10, -4 },
              { 54104, 10, -4 },
              { -15233, 10, -4 },
              { 16769, 10, -4 },
              { 42214, 10, -4 },
              { 23983, 10, -4 },
              { 36682, 10, -4 },
              { 54135, 10, -4 },
              { -36108, 10, -4 },
              { -19517, 10, -4 },
              { -346, 10, -2 },
              { -41042, 10, -4 },
              { -2604, 10, -4 },
              { -12154, 10, -4 },
              { -18081, 10, -4 },
              { -2866, 10, -3 },
              { -34898, 10, -4 },
              { -52282, 10, -4 },
              { -24651, 10, -4 },
              { 15094, 10, -4 },
              { -62979, 10, -4 },
              { -49274, 10, -4 },
              { 37409, 10, -4 },
              { 577, 10, -2 },
              { 61448, 10, -4 },
              { 6896, 10, -4 },
              { -189, 10, -2 },
              { -12513, 10, -4 },
              { -6191, 10, -4 },
              { 52197, 10, -4 },
              { 19687, 10, -4 },
              { 42299, 10, -4 },
              { 51056, 10, -4 },
              { 64195, 10, -4 },
              { 4736, 10, -3 }
            },
            y {
              { -27371, 10, -4 },
              { 2074, 10, -4 },
              { 12611, 10, -4 },
              { -6021, 10, -4 },
              { 25565, 10, -4 },
              { -14773, 10, -4 },
              { -11644, 10, -4 },
              { -1248, 10, -4 },
              { 31133, 10, -4 },
              { -18096, 10, -4 },
              { -13814, 10, -4 },
              { 43541, 10, -4 },
              { -6265, 10, -4 },
              { -3841, 10, -4 },
              { -24238, 10, -4 },
              { -209, 10, -4 },
              { -6658, 10, -4 },
              { -20116, 10, -4 },
              { -15739, 10, -4 },
              { -24598, 10, -4 },
              { -16545, 10, -4 },
              { -3301, 10, -4 },
              { 48884, 10, -4 },
              { 2608, 10, -4 },
              { 9764, 10, -4 },
              { 12495, 10, -4 },
              { 16066, 10, -4 },
              { 9735, 10, -4 },
              { 8777, 10, -4 },
              { 14597, 10, -4 },
              { 33053, 10, -4 },
              { 23753, 10, -4 },
              { 4089, 10, -4 },
              { 33578, 10, -4 },
              { 23631, 10, -4 },
              { 51372, 10, -4 },
              { 41126, 10, -4 },
              { 577, 10, -4 },
              { -31255, 10, -4 },
              { -27836, 10, -4 },
              { -16196, 10, -4 },
              { -31877, 10, -4 },
              { -21554, 10, -4 },
              { -11327, 10, -4 },
              { -2915, 10, -4 },
              { 119, 10, -4 },
              { 57766, 10, -4 },
              { 41393, 10, -4 },
              { 51674, 10, -4 },
              { 12881, 10, -4 },
              { 17403, 10, -4 },
              { 23746, 10, -4 },
              { 18352, 10, -4 },
              { 11757, 10, -4 },
              { 91, 10, -2 }
            },
            z {
              { 12529, 10, -4 },
              { -12383, 10, -4 },
              { -21406, 10, -4 },
              { -5143, 10, -4 },
              { -14331, 10, -4 },
              { 2236, 10, -4 },
              { -828, 10, -4 },
              { -9841, 10, -4 },
              { -5155, 10, -4 },
              { 4455, 10, -4 },
              { 406, 10, -4 },
              { 2345, 10, -4 },
              { -4568, 10, -4 },
              { 7267, 10, -4 },
              { 10605, 10, -4 },
              { 2755, 10, -4 },
              { -8485, 10, -4 },
              { -10744, 10, -4 },
              { 3802, 10, -4 },
              { 1128, 10, -3 },
              { -15181, 10, -4 },
              { -13785, 10, -4 },
              { 11763, 10, -4 },
              { 18508, 10, -4 },
              { 9616, 10, -4 },
              { 25203, 10, -4 },
              { 20766, 10, -4 },
              { -21685, 10, -4 },
              { -27507, 10, -4 },
              { -28252, 10, -4 },
              { -21903, 10, -4 },
              { -8421, 10, -4 },
              { -14648, 10, -4 },
              { -11079, 10, -4 },
              { 2254, 10, -4 },
              { -4815, 10, -4 },
              { 8135, 10, -4 },
              { -10361, 10, -4 },
              { 16539, 10, -4 },
              { -16071, 10, -4 },
              { 4477, 10, -4 },
              { 17718, 10, -4 },
              { -23905, 10, -4 },
              { -20357, 10, -4 },
              { -5654, 10, -4 },
              { 22322, 10, -4 },
              { 17002, 10, -4 },
              { 19269, 10, -4 },
              { 6259, 10, -4 },
              { 67, 10, -2 },
              { 33888, 10, -4 },
              { 26004, 10, -4 },
              { -15701, 10, -4 },
              { -25507, 10, -4 },
              { -30274, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.04.19"
                },
                value sval "02B2C57C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 68541, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40715, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 18121485870784086049",
                  "10498660 4 18262226725418140125",
                  "10670039 82 18260269650998242620",
                  "10764073 3 16402479588698462290",
                  "11595378 159 17241032297276388022",
                  "12156800 1 16911773593305910033",
                  "12236239 1 16081363098568957058",
                  "12596602 18 16298665096251237730",
                  "12788726 201 18186803595323285281",
                  "13726171 33 18113905961406994044",
                  "13782708 43 18342183309965026526",
                  "14081887 123 18187352230335649979",
                  "14363568 33 17905337573482966937",
                  "14739800 52 17387686344428527180",
                  "14747282 125 17333645480893905696",
                  "15131766 46 16628822105649108657",
                  "161222 619 17908117108876536673",
                  "16628084 112 15601190548165642319",
                  "20511986 3 15575259017358700511",
                  "21033648 144 17631437021038674030",
                  "21033648 29 18342726438332016506",
                  "21033650 10 18119279227850739894",
                  "21133410 62 17622460341711841177",
                  "21792961 116 18201447931223962286",
                  "221357 26 18131348583572236516",
                  "22182313 1 18060126644668918552",
                  "23503958 25 18412536613528487052",
                  "23536364 44 17773331041160535052",
                  "23557571 272 18334577945016552439",
                  "23559900 14 17823123536936020755",
                  "23845131 108 17686343062997658289",
                  "341906 21 17822558456619973534",
                  "4098825 35 18266476329955329814",
                  "460360 51 18196370321395410522",
                  "46194498 28 18272098244529721444",
                  "469060 322 17894640236236151057",
                  "5081480 168 17632304505527450672",
                  "5252454 2 17974571295111213917",
                  "57527585 21 18342446011686406525",
                  "6287921 2 17481699076073617915",
                  "7399639 24 18200303433148521034",
                  "7808743 9 18114464448667231548",
                  "9849439 229 17608348174335400973"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56538, 10, -2 },
                  { 1085, 10, -2 },
                  { 438, 10, -2 },
                  { 211, 10, -2 },
                  { 411, 10, -2 },
                  { 641, 10, -2 },
                  { 16, 10, -2 },
                  { -141, 10, -2 },
                  { -266, 10, -2 },
                  { -554, 10, -2 },
                  { 123, 10, -2 },
                  { 182, 10, -2 },
                  { 77, 10, -2 },
                  { 241, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1235574, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3095, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              33,
              236,
              127,
              245,
              292,
              168,
              217,
              332,
              34,
              125,
              324,
              183,
              323,
              297,
              357,
              119,
              13,
              295,
              254,
              114,
              213,
              73,
              342,
              12,
              330,
              243,
              162,
              255,
              48,
              331,
              131,
              296,
              226,
              347,
              242,
              291,
              348,
              137,
              103,
              238,
              293,
              355,
              142,
              163,
              175,
              140,
              349,
              92,
              272,
              229,
              258,
              269,
              148,
              117,
              205,
              327,
              98,
              151,
              247,
              155,
              298,
              260,
              211,
              61,
              164,
              72,
              187,
              67,
              158,
              354,
              262,
              248,
              52,
              105,
              235,
              232,
              257,
              310,
              283,
              318,
              84,
              147,
              90,
              256,
              277,
              195,
              329,
              109,
              308,
              199,
              116,
              281,
              218,
              146,
              358,
              207,
              301,
              202,
              85,
              312,
              36,
              86,
              225,
              278,
              25,
              129,
              122,
              304,
              221,
              149,
              19,
              335,
              94,
              338,
              156,
              166,
              28,
              286,
              184,
              176,
              265,
              41,
              71,
              344,
              81,
              177,
              340,
              266,
              275,
              133,
              186,
              313,
              261,
              78,
              171,
              346,
              107,
              325,
              360,
              279,
              15,
              121,
              302,
              45,
              172,
              305,
              150,
              113,
              89,
              179,
              91,
              246,
              351,
              110,
              62,
              197,
              102,
              141,
              128,
              106,
              82,
              188,
              322,
              341,
              216,
              268,
              307,
              287,
              316,
              51,
              152,
              56,
              220,
              233,
              185,
              353,
              170,
              319,
              43,
              76,
              222,
              350,
              145,
              317,
              276,
              320,
              64,
              204,
              299,
              210,
              44,
              250,
              190,
              356,
              352,
              270,
              189,
              219,
              97,
              16,
              200,
              215,
              24,
              173,
              234,
              203,
              274,
              345,
              108,
              253,
              124,
              223,
              271,
              30,
              228,
              194,
              18,
              191,
              38,
              227,
              138,
              300,
              143,
              87,
              280,
              285,
              99,
              161,
              328,
              153,
              37,
              359,
              70,
              8,
              26,
              284,
              214,
              263,
              59,
              181,
              66,
              88,
              282,
              169,
              241,
              208,
              29,
              196,
              6,
              83,
              264,
              160,
              49,
              289,
              212,
              294,
              35,
              315,
              167,
              130,
              231,
              120,
              10,
              336,
              174,
              75,
              135,
              309,
              22,
              249,
              112,
              39,
              240,
              244,
              311,
              192,
              69,
              132,
              193,
              267,
              237,
              230,
              60,
              326,
              95,
              144,
              178,
              55,
              334,
              206,
              343,
              154,
              104,
              2,
              118,
              115,
              198,
              14,
              165,
              93,
              306,
              159,
              23,
              5,
              157,
              139,
              303,
              80,
              273,
              224,
              259,
              251,
              123,
              77,
              333,
              209,
              68,
              252,
              7,
              47,
              17,
              63,
              239,
              21,
              321,
              100,
              40,
              46,
              134,
              11,
              20,
              3,
              42,
              79,
              136,
              126,
              111,
              74,
              180,
              50,
              31,
              96,
              290,
              101,
              288,
              4,
              9,
              53,
              32,
              337,
              27,
              54,
              58,
              201,
              182,
              339,
              65,
              57,
              314
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.57",
          "10 0.57",
          "11 0.09",
          "13 -0.15",
          "15 -0.15",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 0.05",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 0.26",
          "33 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.15",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "7 -0.09",
          "8 -0.3"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 1 acceptor",
          "1 2 cation",
          "1 23 hydrophobe",
          "1 28 hydrophobe",
          "5 2 4 6 7 8 rings",
          "6 11 14 16 17 18 21 rings",
          "6 14 16 24 25 26 27 rings",
          "6 4 6 13 15 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}